9-methoxy-4-[(5-methylfuran-2-yl)methyl]-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 348980
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(o1)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C25H24N2O3/c1-17-7-8-22(30-17)16-27-9-10-29-25-21(15-27)12-19(13-24(25)28-2)20-11-18-5-3-4-6-23(18)26-14-20/h3-8,11-14H,9-10,15-16H2,1-2H3
• InChIKey: SOVUHOKESZDECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(5-methylfuran-2-yl)methyl]-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(5-methylfuran-2-yl)methyl]-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(5-methyl-2-furyl)methyl]-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5919983
• LogD (pH = 7.4): 4.0369625
• Log P: 4.216936
• 摩尔折射率: 116.7688 cm^3
• 极化性: 47.533657 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.74
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3